2-Phenylamino-Ethanesulfonic Acid
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Identification
- Generic Name
- 2-Phenylamino-Ethanesulfonic Acid
- DrugBank Accession Number
- DB02283
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 201.243
Monoisotopic: 201.045963913 - Chemical Formula
- C8H11NO3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCatabolite control protein A Not Available Bacillus megaterium - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Phenylalkylamines
- Alternative Parents
- Aniline and substituted anilines / Secondary alkylarylamines / Sulfonyls / Organosulfonic acids / Alkanesulfonic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alkanesulfonic acid / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organopnictogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IAVHKMVGTPXJIC-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)
- IUPAC Name
- 2-(phenylamino)ethane-1-sulfonic acid
- SMILES
- OS(=O)(=O)CCNC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446854
- PubChem Substance
- 46508899
- ChemSpider
- 394102
- ZINC
- ZINC000002170599
- PDBe Ligand
- 171
- PDB Entries
- 1sxg / 5uos
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 4.39 mg/mL ALOGPS logP -0.19 ALOGPS logP -0.068 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) -1.1 Chemaxon pKa (Strongest Basic) 4.66 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 50.94 m3·mol-1 Chemaxon Polarizability 19.83 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7121 Blood Brain Barrier + 0.873 Caco-2 permeable - 0.6295 P-glycoprotein substrate Non-substrate 0.8001 P-glycoprotein inhibitor I Non-inhibitor 0.8079 P-glycoprotein inhibitor II Non-inhibitor 0.9376 Renal organic cation transporter Non-inhibitor 0.848 CYP450 2C9 substrate Non-substrate 0.809 CYP450 2D6 substrate Non-substrate 0.8048 CYP450 3A4 substrate Non-substrate 0.6899 CYP450 1A2 substrate Non-inhibitor 0.8534 CYP450 2C9 inhibitor Non-inhibitor 0.8932 CYP450 2D6 inhibitor Non-inhibitor 0.9171 CYP450 2C19 inhibitor Non-inhibitor 0.8959 CYP450 3A4 inhibitor Non-inhibitor 0.9817 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9351 Ames test Non AMES toxic 0.783 Carcinogenicity Carcinogens 0.5794 Biodegradation Not ready biodegradable 0.6476 Rat acute toxicity 1.6429 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.705 hERG inhibition (predictor II) Non-inhibitor 0.7165
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0avi-9800000000-395b190575f7bda9d48c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0690000000-0c11a74980046f8301a2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-1090000000-870dfe0777608486d4e6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1900000000-11c1a03020b9f2c615ba Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-8090000000-da0323fb2552f54bb2e2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-9100000000-bd6eade09ed7e86fa910 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-2869f2b4def4220d2967 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.7554644 predictedDarkChem Lite v0.1.0 [M-H]- 134.49013 predictedDeepCCS 1.0 (2019) [M+H]+ 150.1414644 predictedDarkChem Lite v0.1.0 [M+H]+ 137.09244 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.4934644 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.37161 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCatabolite control protein A
- Kind
- Protein
- Organism
- Bacillus megaterium
- Pharmacological action
- Unknown
- General Function
- Global transcriptional regulator of carbon catabolite repression (CCR) and carbon catabolite activation (CCA), which ensures optimal energy usage under diverse conditions.
- Specific Function
- DNA-binding transcription factor activity
- Gene Name
- ccpA
- Uniprot ID
- P46828
- Uniprot Name
- Catabolite control protein A
- Molecular Weight
- 36644.465 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14